1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C31H30FN7O4 — CID 166544125

About 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166544125) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166544125
• Molecular Formula: C31H30FN7O4
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.23
• IUPAC Name: 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccc6cn(C)nc6c5)c(C)c4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C31H30FN7O4/c1-5-27(40)39-12-10-20(11-13-39)43-31-26(41-4)15-24-29(36-31)30(34-17-33-24)35-22-8-9-25(18(2)28(22)32)42-21-7-6-19-16-38(3)37-23(19)14-21/h5-9,14-17,20H,1,10-13H2,2-4H3,(H,33,34,35)
• InChIKey: GNRWOXGGELRVLB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166544125) is 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2nc3c(Nc4ccc(Oc5ccc6cn(C)nc6c5)c(C)c4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is GNRWOXGGELRVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O4/c1-5-27(40)39-12-10-20(11-13-39)43-31-26(41-4)15-24-29(36-31)30(34-17-33-24)35-22-8-9-25(18(2)28(22)32)42-21-7-6-19-16-38(3)37-23(19)14-21/h5-9,14-17,20H,1,10-13H2,2-4H3,(H,33,34,35).

What are the key properties of 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 583.62 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-3-methyl-4-(2-methylindazol-6-yl)oxyanilino]-7-methoxypyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).